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CHEMBLOCK-ZINC04580417

 MMsINC code: MMs00559001
Type: Neutral
Formula: C22H22N2O6
SMILES:   O(C)c1cccc(C2NC(C3C2C(=O)N(Cc2ccccc2)C3=O)(C(O)=O)C)c1O
InChI:   InChI=1/C22H22N2O6/c1-22(21(28)29)16-15(17(23-22)13-9-6-10-14(30-2)18(13)25)19(26)24(20(16)27)11-12-7-4-3-5-8-12/h3-10,15-17,23,25H,11H2,1-2H3,(H,28,29)/t15-,16-,17-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.426 g/mol  logS: -3.16929  SlogP: 2.0517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186044  Sterimol/B1: 1.97535  Sterimol/B2: 2.58947  Sterimol/B3: 5.30202
  Sterimol/B4: 10.0007  Sterimol/L: 14.4992 
 
 Surface and Volume Properties
  Accessible surface: 575.546  Positive charged surface: 388.804  Negative charged surface: 186.743  Volume: 371.125
  Hydrophobic surface: 383.64  Hydrophilic surface: 191.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00559002
CHEMBLOCK-ZINC04580417